Crystalline Structures and Energetic Properties of Lithium Pentazolate under Ambient Conditions.

ABSTRACT: Recently, it has been reported that high-pressure synthesized lithium pentazolates could be quenched down to ambient conditions. However, the crystalline structures of LiN₅ under ambient conditions are still ambiguous. In this work, the structures of LiN₅ compound were directly explored at atmospheric pressure by using a new constrain structure search method. By using this method, three new allotropes were confirmed, and they show lower energy than the previous reported LiN₅ phases. Both their thermodynamic and dynamic stability were confirmed through formation enthalpies, phonon spectrum, and ab initio molecular dynamics simulations under ambient conditions. Moreover, these three allotropes show similar formation enthalpies and properties, which suggests t

SUBMITTER: Yi W 

PROVIDER: S-EPMC7528499 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature